1-chloro-3-[2-[2-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]ethylsulfanyl]propan-2-ol

C12H24Cl2O2S4 — CID 139942909

IUPAC1-chloro-3-[2-[2-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]ethylsulfanyl]propan-2-ol
SMILESOC(CCl)CSCCSCCSCCSCC(O)CCl
InChIInChI=1S/C12H24Cl2O2S4/c13-7-11(15)9-19-5-3-17-1-2-18-4-6-20-10-12(16)8-14/h11-12,15-16H,1-10H2
InChIKeyXVQXFYTYLCQJHT-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.12
Rot. Bonds15

About 1-chloro-3-[2-[2-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]ethylsulfanyl]propan-2-ol

1-chloro-3-[2-[2-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]ethylsulfanyl]propan-2-ol (PubChem CID 139942909) has the molecular formula C12H24Cl2O2S4 and a molecular weight of 399.50 g/mol. Its IUPAC name is 1-chloro-3-[2-[2-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]ethylsulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[2-[2-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]ethylsulfanyl]propan-2-ol
PubChem CID139942909
Molecular FormulaC12H24Cl2O2S4
Molecular Weight399.50 g/mol
Exact Mass398.00
IUPAC Name1-chloro-3-[2-[2-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]ethylsulfanyl]propan-2-ol
SMILESOC(CCl)CSCCSCCSCCSCC(O)CCl
InChIInChI=1S/C12H24Cl2O2S4/c13-7-11(15)9-19-5-3-17-1-2-18-4-6-20-10-12(16)8-14/h11-12,15-16H,1-10H2
InChIKeyXVQXFYTYLCQJHT-UHFFFAOYSA-N
XLogP3.12
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-(2-methylbutylsulfanyl)propan-2-ol
CID 107746916
tert-butyl N-[2-(3-chloro-2-hydroxypropyl)sulfanylethyl]carbamate
CID 15035854
1-[3-chloro-2-(2-chloroethylsulfanyl)propyl]sulfanyl-3-(2-chloroethylsulfanyl)propan-2-ol
CID 153325240
1-[(3-chloro-2-hydroxypropyl)disulfanyl]butan-2-ol
CID 145418388
1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-ol
CID 139922252
1-[2-chloro-3-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-(2-hydroxyethylsulfanyl)propan-2-ol
CID 150223209
1-chloro-2-(2-chloroethylsulfanyloxysulfanyl)ethane;3-chloropropane-1,2-diol
CID 88681184
1-chloro-3-(trihydroxy-λ4-sulfanyl)propan-2-ol
CID 177342408
1-chloro-3-(18F)fluoropropan-2-ol
CID 59622889
(2S)-1-(2-hydroxyethylsulfanyl)butan-2-ol
CID 130572118
(2S)-1-bromo-3-chloropropan-2-ol
CID 10352177
1-(2-aminoethylsulfanyl)butan-2-ol
CID 60884792

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[2-[2-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]ethylsulfanyl]propan-2-ol?
The IUPAC name of 1-chloro-3-[2-[2-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]ethylsulfanyl]propan-2-ol (CID 139942909) is 1-chloro-3-[2-[2-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]ethylsulfanyl]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[2-[2-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]ethylsulfanyl]propan-2-ol?
The canonical SMILES for 1-chloro-3-[2-[2-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]ethylsulfanyl]propan-2-ol is OC(CCl)CSCCSCCSCCSCC(O)CCl.
What is the InChIKey of 1-chloro-3-[2-[2-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]ethylsulfanyl]propan-2-ol?
The InChIKey is XVQXFYTYLCQJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24Cl2O2S4/c13-7-11(15)9-19-5-3-17-1-2-18-4-6-20-10-12(16)8-14/h11-12,15-16H,1-10H2.
What are the key properties of 1-chloro-3-[2-[2-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]ethylsulfanyl]propan-2-ol?
1-chloro-3-[2-[2-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]ethylsulfanyl]propan-2-ol has a molecular weight of 399.50 g/mol, XLogP of 3.12, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[2-[2-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]ethylsulfanyl]propan-2-ol is sourced from PubChem (CID 139942909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).